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Information card for entry 7155953
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| Coordinates | 7155953.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 6H,8H-pyrimido[2,1-a:4,3-a']diisoquinoline-6-thione |
|---|---|
| Formula | C28.33 H30 N2 S |
| Calculated formula | C28.3333 H30 N2 S |
| Title of publication | Stereochemistry and mechanistic insights in the [2t + 2i + 2i] annulations of thioketenes and imines |
| Authors of publication | He, Wei; Zhuang, Junpeng; Du, Hongguang; Yang, Zhanhui; Xu, Jiaxi |
| Journal of publication | Org. Biomol. Chem. |
| Year of publication | 2017 |
| a | 35.4337 ± 0.0015 Å |
| b | 35.4337 ± 0.0015 Å |
| c | 9.6326 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10473.9 ± 0.8 Å3 |
| Cell temperature | 109.6 K |
| Ambient diffraction temperature | 109.6 K |
| Number of distinct elements | 4 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202400 (current) | 2017-10-28 | cif/ Adding structures of 7155953 via cif-deposit CGI script. |
7155953.cif |
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